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2-chloro-4-fluoropyridne is studied by adapting Density Functional Theory calculations. The optimized structure parameters of the title compound were calculated at B3LYP levels with the 6–311++G (d, p) basis set. The average bond distances of C–C and C–N of the title molecule are 1.396 Å and 1.371 Å, respectively and the planarity of the title molecule can be understood. The title compound has a low softness value and the calculated value of electrophilicity index describes the biological activity. The standard statistical thermodynamic functions such as heat capacity (CP), entropy (S), and enthalpy changes (dH) for the title compound were obtained from the theoretical harmonic frequencies on the basis of vibrational analysis. The large hyperpolarizability value of the title molecule indicates that it has considerable NLO properties. [ABSTRACT FROM AUTHOR]

A structural and optical property of 2-Amino-5-Bromo benzaldehyde (2A5BB) is obtained by Density Functional calculations. It is known that the bond lengths and bond angles shall be predicted very well and the calculated C‒C‒C bond angle values of the benzene rings are in the range of 120 degree. The correlation coefficient (R2) values between the experimental and calculated bond distances were found to be 0.995. It is found that the large hyperpolarizability value of the title molecule indicates that it has considerable NLO properties. Adapting B3LYB/6-311+++G (d, p) base Set, HOMO energy (EHOMO), LUMO energy (ELUMO), energy gap (ΔE), Electro Negativity (χ), Chemical Potential (μ), Global Hardness (η) and Softness (S) are determined for the title entities. The behaviors of 2A5BB under different thermodynamic constraints are explained in terms of the specific heat of a solid. [ABSTRACT FROM AUTHOR]